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IBS-ZINC05218992

MMsINC code: MMs01932457

Type: Neutral
Formula: C19H14FN3O5
SMILES:   Fc1ccc(cc1)CN1C(=O)\C(=C\Nc2ccccc2C(O)=O)\C(=O)NC1=O
InChI:   InChI=1/C19H14FN3O5/c20-12-7-5-11(6-8-12)10-23-17(25)14(16(24)22-19(23)28)9-21-15-4-2-1-3-13(15)18(26)27/h1-9,21H,10H2,(H,26,27)(H,22,24,28)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.0774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.335 g/mol  logS: -4.32704  SlogP: 2.3647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785636  Sterimol/B1: 3.01988  Sterimol/B2: 3.89011  Sterimol/B3: 4.36151
  Sterimol/B4: 6.83076  Sterimol/L: 16.1212 
 
 Surface and Volume Properties
  Accessible surface: 589.973  Positive charged surface: 315.223  Negative charged surface: 274.75  Volume: 323.25
  Hydrophobic surface: 377.467  Hydrophilic surface: 212.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01932458
IBS-ZINC05218992